1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

C34H49FN4O3 — CID 58738165

About 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide

1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (PubChem CID 58738165) has the molecular formula C34H49FN4O3 and a molecular weight of 580.79 g/mol. Its IUPAC name is 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• PubChem CID: 58738165
• Molecular Formula: C34H49FN4O3
• Molecular Weight: 580.79 g/mol
• Exact Mass: 580.38
• IUPAC Name: 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
• SMILES: CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cccc(F)c2)[C@@H](N)C[C@@H](C)C(=O)NCC2CCCCC2)c1
• InChI: InChI=1S/C34H49FN4O3/c1-4-17-39(18-5-2)34(42)28-15-10-14-27(22-28)33(41)38-31(21-26-13-9-16-29(35)20-26)30(36)19-24(3)32(40)37-23-25-11-7-6-8-12-25/h9-10,13-16,20,22,24-25,30-31H,4-8,11-12,17-19,21,23,36H2,1-3H3,(H,37,40)(H,38,41)/t24-,30+,31+/m1/s1
• InChIKey: RFUUZYGSQHTANB-GTTXMTDLSA-N
• XLogP: 5.48
• TPSA: 104.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.79
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The IUPAC name of 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide (CID 58738165) is 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The canonical SMILES for 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cccc(F)c2)[C@@H](N)C[C@@H](C)C(=O)NCC2CCCCC2)c1.

What is the InChIKey of 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

The InChIKey is RFUUZYGSQHTANB-GTTXMTDLSA-N. The full InChI is InChI=1S/C34H49FN4O3/c1-4-17-39(18-5-2)34(42)28-15-10-14-27(22-28)33(41)38-31(21-26-13-9-16-29(35)20-26)30(36)19-24(3)32(40)37-23-25-11-7-6-8-12-25/h9-10,13-16,20,22,24-25,30-31H,4-8,11-12,17-19,21,23,36H2,1-3H3,(H,37,40)(H,38,41)/t24-,30+,31+/m1/s1.

What are the key properties of 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide?

1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide has a molecular weight of 580.79 g/mol, XLogP of 5.48, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(2S,3S,5R)-3-amino-6-(cyclohexylmethylamino)-1-(3-fluorophenyl)-5-methyl-6-oxohexan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide is sourced from PubChem (CID 58738165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).